2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(6-methylheptan-2-yl)benzamide

• ChemBase编号: 202331
• 分子式: C30H36N4O4
• 平均质量: 516.63124
• 单一同位素质量: 516.27365565
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NC(CCCC(C)C)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NC(CCCC(C)C)C
• InChI: InChI=1S/C30H36N4O4/c1-18(2)9-8-10-19(3)31-27(35)22-11-6-7-12-25(22)34-28(36)30(4)26-21(15-16-33(30)29(34)37)23-17-20(38-5)13-14-24(23)32-26/h6-7,11-14,17-19,32H,8-10,15-16H2,1-5H3,(H,31,35)/t19?,30-/m0/s1
• InChIKey: CJKUYCMXWPWQAE-VLNPTFRDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(6-methylheptan-2-yl)benzamide
• IUPAC传统名: 2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-(6-methylheptan-2-yl)benzamide

登记号

• PubChem SID: 164258241
• PubChem CID: 16400096

理论计算性质

• Acid pKa: 14.186596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9162126
• LogD (pH = 7.4): 4.9162126
• Log P: 4.9162126
• 摩尔折射率: 146.4432 cm^3
• 极化性: 57.188583 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds